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2-(4-{[4-(2-Furoyl)-1-piperazinyl]carbonyl}phenyl)hexahydro-1H-isoindole-1,3(2H)-dione
c1cc(oc1)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)N4C(=O)C5CCCCC5C4=O
InChI=1S/C24H25N3O5/c28-21(25-11-13-26(14-12-25)24(31)20-6-3-15-32-20)16-7-9-17(10-8-16)27-22(29)18-4-1-2-5-19(18)23(27)30/h3,6-10,15,18-19H,1-2,4-5,11-14H2
JBNAIMHITWLFDJ-UHFFFAOYSA-N
CSID:2515593, http://www.chemspider.com/Chemical-Structure.2515593.html (accessed 00:55, Jul 6, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.15 (Adapted Stein & Brown method) Melting Pt (deg C): 298.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-016 (Modified Grain method) Subcooled liquid VP: 4.71E-013 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 178.1 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.364E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -17.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.561 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9605 Biowin2 (Non-Linear Model) : 0.9009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1284 (months ) Biowin4 (Primary Survey Model) : 3.6303 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0899 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8489 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.28E-011 Pa (4.71E-013 mm Hg) Log Koa (Koawin est ): 17.561 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78E+004 Octanol/air (Koa) model: 8.93E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7997 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3899 Log Koc: 3.591 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.35 (estimated) Volatilization from Water: Henry LC: 3E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.073E+016 hours (1.697E+015 days) Half-Life from Model Lake : 4.443E+017 hours (1.851E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.47e-006 2.18 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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